data_2019513 _cell_angle_alpha 90.000 _cell_angle_beta 97.311 _cell_angle_gamma 90.000 _cell_length_a 10.7284 _cell_length_b 23.9422 _cell_length_c 12.0949 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.7800 _cod_data_source_file fa33352sup2.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' NM7 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 358.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 2550.76 2577.04 27.53 o 3 0 0 3198.48 3691.15 31.25 o 4 0 0 2419.92 2487.86 37.16 o 5 0 0 7362.12 7119.25 27.34 o 6 0 0 3654.31 3555.06 28.10 o 7 0 0 2975.33 2757.80 31.87 o 8 0 0 14650.04 14334.84 48.18 o 9 0 0 86.03 103.78 11.92 o 10 0 0 389.54 439.06 24.05 o 11 0 0 15.40 7.48 16.24 o 12 0 0 2240.78 2337.08 29.78 o 13 0 0 44.56 30.19 18.18 o 2 1 0 8087.67 7928.14 70.37 o 3 1 0 3479.38 3832.68 45.65 o 4 1 0 3062.83 3155.15 26.55 o 5 1 0 11.81 39.96 6.70 o 6 1 0 1870.75 1716.69 14.87 o 7 1 0 2810.65 2746.98 15.29 o 8 1 0 2990.94 3058.79 20.80 o 9 1 0 125.89 155.64 8.63 o 10 1 0 1.50 -0.18 8.47 o 11 1 0 19.02 15.52 9.89 o 12 1 0 385.96 404.34 14.91 o 13 1 0 224.20 209.70 16.23 o 2 2 0 26046.55 26562.16 219.35 o 3 2 0 1202.12 1166.71 25.94 o 4 2 0 0.99 18.55 5.11 o 5 2 0 1069.99 997.31 10.49 o 6 2 0 2930.17 2709.35 11.92 o 7 2 0 294.12 258.40 7.29 o 8 2 0 473.66 511.92 13.85 o 9 2 0 3751.58 3698.88 45.78 o 10 2 0 7.78 16.13 8.77 o 11 2 0 2086.62 2076.17 20.62 o 12 2 0 119.99 132.41 14.54 o 13 2 0 48.69 35.98 14.89 o 1 3 0 252.75 217.68 9.66 o 2 3 0 24298.97 23826.46 261.95 o 3 3 0 52.77 72.74 5.26 o 4 3 0 2783.07 2916.99 23.12 o 5 3 0 575.61 665.76 19.97 o 6 3 0 2784.09 2944.87 19.61 o 7 3 0 24.42 29.90 4.97 o 8 3 0 97.33 109.24 6.29 o 9 3 0 206.68 217.08 8.98 o 10 3 0 4507.42 4501.78 60.28 o 11 3 0 103.75 126.53 11.45 o 12 3 0 296.77 301.36 14.18 o 13 3 0 178.98 167.63 15.83 o 0 4 0 4339.74 4603.24 103.48 o 1 4 0 1386.44 1509.57 11.71 o 2 4 0 32541.94 31903.94 498.56 o 3 4 0 23386.95 22717.27 156.61 o 4 4 0 4493.36 4575.71 23.58 o 5 4 0 6.80 13.59 4.99 o 6 4 0 10150.06 10124.75 91.03 o 7 4 0 35.44 24.55 5.59 o 8 4 0 1350.55 1412.58 15.31 o 9 4 0 793.47 750.95 13.49 o 10 4 0 290.80 308.09 12.02 o 11 4 0 1148.80 1168.83 39.43 o 12 4 0 46.37 39.13 14.09 o 13 4 0 148.24 159.34 15.07 o 1 5 0 4811.63 5069.18 36.68 o 2 5 0 844.22 1023.09 22.21 o 3 5 0 2024.52 2136.90 22.39 o 4 5 0 4858.92 4964.87 68.89 o 5 5 0 2403.23 2861.51 24.09 o 6 5 0 285.22 314.77 6.47 o 7 5 0 4.10 7.91 5.36 o 8 5 0 859.38 805.26 12.39 o 9 5 0 262.83 259.45 9.49 o 10 5 0 50.59 49.47 10.70 o 11 5 0 227.51 194.35 11.66 o 12 5 0 393.22 443.25 13.80 o 13 5 0 50.71 93.46 22.32 o 0 6 0 5212.68 5595.69 56.86 o 1 6 0 26210.59 25848.52 460.92 o 2 6 0 4228.02 4460.49 59.46 o 3 6 0 1194.57 989.15 6.52 o 4 6 0 9733.72 9847.61 47.53 o 5 6 0 1859.11 1797.88 23.27 o 6 6 0 2331.82 2580.74 32.05 o 7 6 0 1985.17 1996.38 38.04 o 8 6 0 2794.98 2800.16 39.55 o 9 6 0 527.43 544.30 10.64 o 10 6 0 12.90 23.17 10.88 o 11 6 0 502.94 535.28 15.77 o 12 6 0 291.50 330.50 13.67 o 13 6 0 362.57 423.21 21.93 o 1 7 0 950.14 889.58 15.04 o 2 7 0 431.26 512.97 11.94 o 3 7 0 1153.03 1218.85 14.75 o 4 7 0 7980.99 7813.29 48.79 o 5 7 0 1212.96 1276.95 16.34 o 6 7 0 58.52 78.74 10.21 o 7 7 0 2776.31 2749.04 44.16 o 8 7 0 397.72 392.64 18.86 o 9 7 0 20.68 6.95 9.83 o 10 7 0 85.15 78.33 10.61 o 11 7 0 264.46 268.50 20.05 o 12 7 0 1963.93 2001.97 70.67 o 13 7 0 633.80 665.17 27.80 o 0 8 0 1372.03 1541.40 34.61 o 1 8 0 466.41 370.02 6.81 o 2 8 0 175.06 208.62 14.57 o 3 8 0 103.12 98.44 4.94 o 4 8 0 1674.10 1890.33 23.73 o 5 8 0 2625.22 2556.74 27.10 o 6 8 0 1149.90 1186.03 19.33 o 7 8 0 288.28 257.17 12.74 o 8 8 0 10.51 1.84 8.34 o 9 8 0 1897.37 1836.36 56.71 o 10 8 0 1493.71 1531.40 36.96 o 11 8 0 1198.76 1276.43 26.26 o 12 8 0 36.87 45.68 14.94 o 13 8 0 146.97 171.73 19.64 o 1 9 0 2480.12 2620.92 22.07 o 2 9 0 12213.50 12582.20 130.10 o 3 9 0 7288.93 7088.01 75.93 o 4 9 0 1308.97 1313.20 9.05 o 5 9 0 1767.67 1613.32 23.11 o 6 9 0 1582.14 1444.61 20.58 o 7 9 0 47.10 50.77 7.92 o 8 9 0 857.51 830.80 17.82 o 9 9 0 513.09 496.18 15.92 o 10 9 0 2370.64 2329.15 43.92 o 11 9 0 807.35 845.87 26.77 o 12 9 0 15.56 21.08 15.35 o 0 10 0 22957.28 22630.60 55.72 o 1 10 0 4178.82 4191.83 41.39 o 2 10 0 439.34 474.50 12.26 o 3 10 0 140.14 149.48 6.45 o 4 10 0 1564.94 1521.99 34.26 o 5 10 0 340.24 391.31 7.24 o 6 10 0 2396.68 2358.28 24.37 o 7 10 0 63.12 60.74 7.68 o 8 10 0 1864.64 1829.45 38.56 o 9 10 0 506.02 513.00 14.03 o 10 10 0 592.61 539.26 25.36 o 11 10 0 187.40 173.23 16.74 o 12 10 0 61.28 61.79 16.52 o 1 11 0 17999.52 18212.27 87.99 o 2 11 0 107.85 106.21 5.10 o 3 11 0 589.83 592.63 8.96 o 4 11 0 3891.95 3700.20 82.27 o 5 11 0 96.79 91.74 6.32 o 6 11 0 23.06 15.21 6.79 o 7 11 0 2024.45 1938.89 44.46 o 8 11 0 1223.98 1241.51 19.54 o 9 11 0 4968.30 5162.28 147.58 o 10 11 0 3.33 -8.52 15.88 o 11 11 0 1293.68 1310.70 42.71 o 12 11 0 2.35 -4.42 16.96 o 0 12 0 5317.39 5270.00 71.33 o 1 12 0 2624.49 2956.17 42.13 o 2 12 0 2087.85 2251.11 17.93 o 3 12 0 1862.39 1897.19 16.78 o 4 12 0 44.84 48.79 9.57 o 5 12 0 2165.51 2059.87 20.98 o 6 12 0 1872.91 1891.33 21.63 o 7 12 0 3267.41 3480.02 41.20 o 8 12 0 432.53 405.57 15.65 o 9 12 0 2171.87 2240.00 77.95 o 10 12 0 338.79 309.27 20.15 o 11 12 0 1410.24 1242.61 60.36 o 12 12 0 55.70 32.17 17.25 o 1 13 0 2010.09 2038.36 15.84 o 2 13 0 6309.34 6170.01 51.17 o 3 13 0 10.11 12.13 6.11 o 4 13 0 4223.75 4089.43 62.21 o 5 13 0 918.50 845.93 21.30 o 6 13 0 2711.57 2721.50 76.68 o 7 13 0 53.10 44.18 8.79 o 8 13 0 237.38 217.10 15.24 o 9 13 0 97.16 95.05 15.65 o 10 13 0 1866.98 1734.59 67.14 o 11 13 0 84.95 96.31 19.67 o 12 13 0 142.74 141.75 18.22 o 0 14 0 2614.07 2717.90 24.62 o 1 14 0 8873.14 8714.09 32.08 o 2 14 0 2484.09 2575.95 51.84 o 3 14 0 2854.89 2921.60 35.07 o 4 14 0 584.10 529.15 12.90 o 5 14 0 45.96 54.22 10.68 o 6 14 0 96.40 127.90 15.55 o 7 14 0 1164.88 1185.83 35.69 o 8 14 0 135.96 153.98 28.25 o 9 14 0 76.72 67.12 15.37 o 10 14 0 97.24 64.19 19.10 o 11 14 0 285.39 254.96 23.74 o 12 14 0 17.75 19.25 19.86 o 1 15 0 3716.89 3729.08 25.00 o 2 15 0 1934.82 1833.11 26.29 o 3 15 0 1565.77 1744.96 35.73 o 4 15 0 11.03 9.03 10.29 o 5 15 0 362.40 337.95 13.68 o 6 15 0 325.41 321.64 13.05 o 7 15 0 1498.86 1548.35 21.12 o 8 15 0 447.49 484.66 24.01 o 9 15 0 268.22 266.90 16.92 o 10 15 0 444.44 412.95 22.03 o 11 15 0 295.53 278.54 20.64 o 0 16 0 996.71 867.19 19.82 o 1 16 0 603.58 626.21 12.86 o 2 16 0 77.80 78.41 9.43 o 3 16 0 0.94 3.45 6.33 o 4 16 0 4.89 -3.60 11.24 o 5 16 0 581.78 567.01 17.61 o 6 16 0 615.58 582.22 15.27 o 7 16 0 100.94 107.09 14.23 o 8 16 0 20.75 20.20 15.21 o 9 16 0 1.03 -2.55 15.21 o 10 16 0 125.72 64.06 24.00 o 11 16 0 78.34 42.52 18.96 o 1 17 0 2368.24 2303.57 18.23 o 2 17 0 1201.47 1342.32 15.82 o 3 17 0 0.45 4.50 11.10 o 4 17 0 777.90 804.76 29.16 o 5 17 0 1414.34 1408.61 30.63 o 6 17 0 206.81 260.96 26.73 o 7 17 0 2183.37 2173.62 37.94 o 8 17 0 680.99 669.11 26.83 o 9 17 0 34.99 33.53 15.61 o 10 17 0 55.98 0.77 25.25 o 11 17 0 56.96 27.99 22.45 o 0 18 0 1.48 7.09 10.88 o 1 18 0 3511.51 3490.00 37.27 o 2 18 0 2828.67 2861.63 36.10 o 3 18 0 410.99 402.29 15.26 o 4 18 0 203.03 242.01 13.51 o 5 18 0 808.91 775.76 30.61 o 6 18 0 27.27 54.83 14.25 o 7 18 0 66.84 56.32 13.96 o 8 18 0 847.72 852.46 35.62 o 9 18 0 234.93 210.18 17.03 o 10 18 0 95.78 91.08 20.76 o 11 18 0 43.92 31.60 25.79 o 1 19 0 458.17 454.61 11.99 o 2 19 0 342.33 385.08 16.97 o 3 19 0 57.37 73.00 12.97 o 4 19 0 2292.58 2203.33 30.35 o 5 19 0 311.69 321.93 15.72 o 6 19 0 1253.54 1227.02 27.62 o 7 19 0 207.44 192.76 14.56 o 8 19 0 618.70 588.15 20.00 o 9 19 0 31.63 33.46 21.25 o 10 19 0 973.43 982.88 42.71 o 0 20 0 5176.11 5050.49 72.61 o 1 20 0 687.28 693.04 15.19 o 2 20 0 2915.41 3015.99 23.02 o 3 20 0 3323.26 3402.84 60.57 o 4 20 0 718.10 746.99 17.52 o 5 20 0 30.39 43.57 13.92 o 6 20 0 196.29 188.28 14.50 o 7 20 0 820.51 853.15 29.70 o 8 20 0 1070.13 1136.84 27.20 o 9 20 0 1967.58 2023.57 71.72 o 10 20 0 121.87 131.85 32.26 o 1 21 0 3040.46 3191.16 45.65 o 2 21 0 60.68 70.75 10.15 o 3 21 0 255.70 249.24 14.99 o 4 21 0 127.36 125.99 13.74 o 5 21 0 801.29 777.49 17.79 o 6 21 0 21.67 26.18 14.60 o 7 21 0 2339.75 2398.58 28.96 o 8 21 0 325.82 349.31 28.35 o 9 21 0 253.21 311.87 36.17 o 0 22 0 15803.27 15991.05 100.34 o 1 22 0 49.97 54.01 10.91 o 2 22 0 48.17 68.04 13.64 o 3 22 0 1.15 -5.47 12.77 o 4 22 0 4.54 20.31 13.93 o 5 22 0 2399.08 2388.91 34.91 o 6 22 0 79.33 108.00 15.05 o 7 22 0 2717.56 2697.51 109.40 o 8 22 0 1170.47 1270.62 25.27 o 9 22 0 62.09 81.14 22.50 o 1 23 0 458.14 438.27 14.32 o 2 23 0 3066.97 3152.27 44.96 o 3 23 0 27.31 40.56 12.40 o 4 23 0 695.93 735.10 16.96 o 5 23 0 263.08 281.13 16.22 o 6 23 0 1455.25 1456.51 29.96 o 7 23 0 134.94 135.10 14.77 o 8 23 0 132.38 147.16 18.97 o 0 24 0 1275.60 1256.50 29.06 o 1 24 0 2549.52 2723.15 38.83 o 2 24 0 129.52 155.82 14.03 o 3 24 0 584.47 560.24 16.13 o 4 24 0 340.99 336.29 14.93 o 5 24 0 1227.27 1246.94 25.92 o 6 24 0 160.30 169.03 15.51 o 7 24 0 4.30 -3.19 17.36 o 8 24 0 1.21 20.20 17.84 o 1 25 0 2872.81 2968.76 46.60 o 2 25 0 13.90 16.59 13.10 o 3 25 0 155.40 188.13 14.65 o 4 25 0 2252.27 2230.16 55.39 o 5 25 0 15.02 10.87 13.47 o 6 25 0 5.02 -4.25 14.19 o 7 25 0 336.74 363.54 20.74 o 0 26 0 1131.27 1154.57 29.91 o 1 26 0 1785.56 1745.68 24.37 o 2 26 0 818.63 821.24 19.89 o 3 26 0 2961.88 2915.77 66.63 o 4 26 0 10.58 36.36 14.07 o 5 26 0 3.14 22.44 14.00 o 6 26 0 362.75 368.28 19.25 o 7 26 0 40.58 47.68 23.09 o 1 27 0 597.76 583.57 20.21 o 2 27 0 438.63 434.45 18.03 o 3 27 0 26.27 33.95 16.43 o 4 27 0 19.14 25.28 14.12 o 5 27 0 819.90 834.56 42.14 o 6 27 0 36.44 33.76 16.24 o 0 28 0 273.04 292.21 24.46 o 1 28 0 249.85 260.33 17.18 o 2 28 0 1241.66 1243.04 27.57 o 3 28 0 877.00 958.03 24.22 o 4 28 0 648.09 671.75 20.48 o 5 28 0 46.33 51.90 15.97 o 1 29 0 219.69 236.74 18.04 o 2 29 0 826.29 912.46 28.29 o 3 29 0 410.35 417.35 19.12 o 4 29 0 85.68 55.01 20.91 o 0 30 0 119.08 99.08 34.47 o 1 30 0 65.35 79.35 27.60 o -13 1 1 227.76 234.03 15.63 o -12 1 1 215.58 233.69 13.21 o -11 1 1 10.78 -0.28 11.07 o -10 1 1 1422.53 1373.13 20.82 o -9 1 1 5570.76 5518.03 36.92 o -8 1 1 1037.72 1067.12 13.55 o -7 1 1 504.54 527.77 8.99 o -6 1 1 463.74 446.94 17.34 o -5 1 1 3896.29 3564.47 21.30 o -4 1 1 157.42 137.63 5.04 o -3 1 1 1391.44 1410.80 18.32 o -2 1 1 33316.10 32853.62 360.18 o 2 1 1 168.82 185.63 12.28 o 3 1 1 4783.52 4903.04 34.43 o 4 1 1 2360.81 2308.94 23.85 o 5 1 1 882.20 1002.47 12.84 o 6 1 1 46.60 31.27 4.38 o 7 1 1 2844.30 2592.58 24.61 o 8 1 1 1310.20 1245.66 14.46 o 9 1 1 2071.99 2065.56 27.16 o 10 1 1 480.26 471.44 10.28 o 11 1 1 57.24 64.56 8.70 o 12 1 1 52.69 59.87 13.05 o 13 1 1 81.30 108.48 14.18 o -13 2 1 294.63 301.31 27.22 o -12 2 1 848.99 875.50 17.07 o -11 2 1 8.98 9.34 9.45 o -10 2 1 3.60 9.62 10.25 o -9 2 1 1463.68 1476.28 20.35 o -8 2 1 438.35 447.61 17.95 o -7 2 1 209.65 176.41 14.43 o -6 2 1 22.74 19.98 6.17 o -5 2 1 2065.47 2237.90 24.84 o -4 2 1 1852.45 1870.04 29.64 o -3 2 1 1302.70 1291.37 20.96 o -2 2 1 3804.56 3831.72 38.05 o 1 2 1 62.65 67.44 5.06 o 2 2 1 3980.75 4382.28 43.75 o 3 2 1 7213.76 7157.57 69.54 o 4 2 1 8161.60 8311.82 47.82 o 5 2 1 4340.58 4228.95 39.46 o 6 2 1 416.25 337.12 10.23 o 7 2 1 39.53 52.51 8.50 o 8 2 1 429.75 428.29 9.15 o 9 2 1 10.53 21.02 8.17 o 10 2 1 37.66 34.39 8.30 o 11 2 1 160.39 153.47 11.44 o 12 2 1 108.62 75.72 12.41 o 13 2 1 26.43 17.52 13.36 o -13 3 1 15.35 20.76 15.05 o -12 3 1 594.95 643.43 35.19 o -11 3 1 9.74 10.60 10.70 o -10 3 1 1576.26 1607.00 15.41 o -9 3 1 1619.31 1558.37 24.96 o -8 3 1 776.81 770.98 20.67 o -7 3 1 5482.89 5246.92 55.19 o -6 3 1 243.93 187.00 6.53 o -5 3 1 75.20 69.20 6.18 o -4 3 1 6431.55 6209.06 53.41 o -3 3 1 2584.91 2752.73 27.04 o -2 3 1 13983.16 13461.12 44.54 o -1 3 1 263.62 254.47 9.95 o 0 3 1 20.67 21.54 2.38 o 1 3 1 19347.55 19479.19 189.40 o 2 3 1 30853.29 30235.30 262.84 o 3 3 1 1899.54 1928.27 21.29 o 4 3 1 2035.45 1907.38 32.18 o 5 3 1 116.19 111.59 9.70 o 6 3 1 7849.96 7545.86 42.82 o 7 3 1 128.24 111.70 7.50 o 8 3 1 2186.49 2106.11 16.32 o 9 3 1 3459.23 3502.54 34.76 o 10 3 1 259.58 268.55 10.20 o 11 3 1 542.93 601.26 15.58 o 12 3 1 236.02 259.61 12.06 o 13 3 1 571.85 664.81 29.74 o -13 4 1 433.70 472.96 23.61 o -12 4 1 115.27 129.86 14.12 o -11 4 1 689.91 708.46 20.90 o -10 4 1 467.36 500.99 13.10 o -9 4 1 320.38 330.64 11.22 o -8 4 1 3471.65 3305.26 37.55 o -7 4 1 604.20 590.11 10.32 o -6 4 1 575.35 576.32 14.57 o -5 4 1 5140.59 5599.59 50.55 o -4 4 1 1721.99 1809.53 19.96 o -3 4 1 6507.12 6466.59 24.15 o -2 4 1 769.80 729.85 8.11 o -1 4 1 98.64 127.75 7.01 o 0 4 1 4949.59 5073.88 61.15 o 1 4 1 8955.66 9079.70 61.00 o 2 4 1 5154.32 5636.94 43.52 o 3 4 1 2655.37 2773.43 19.84 o 4 4 1 848.49 814.24 18.52 o 5 4 1 5580.70 5313.36 28.47 o 6 4 1 206.61 241.16 10.66 o 7 4 1 72.46 107.55 5.84 o 8 4 1 1.80 2.89 8.52 o 9 4 1 1082.04 1048.25 14.16 o 10 4 1 28.44 15.77 8.67 o 11 4 1 130.55 149.03 10.92 o 12 4 1 2.35 3.98 10.35 o 13 4 1 470.39 560.15 29.09 o -13 5 1 1423.23 1577.05 31.19 o -12 5 1 367.82 391.67 15.98 o -11 5 1 13.74 25.25 11.60 o -10 5 1 929.00 912.68 17.15 o -9 5 1 738.83 783.99 14.88 o -8 5 1 9269.97 9008.70 64.66 o -7 5 1 3404.38 3370.01 40.48 o -6 5 1 1567.00 1723.85 16.41 o -5 5 1 5478.91 5595.36 48.05 o -4 5 1 2264.69 2207.08 25.92 o -3 5 1 3902.95 4401.65 48.21 o -2 5 1 5995.26 5873.01 27.02 o -1 5 1 116.37 104.36 5.32 o 0 5 1 14765.44 14956.75 166.35 o 1 5 1 3302.28 3198.17 29.48 o 2 5 1 931.26 880.48 8.60 o 3 5 1 492.47 486.71 5.02 o 4 5 1 3672.13 4172.26 44.98 o 5 5 1 106.65 145.34 4.94 o 6 5 1 4.57 0.09 4.85 o 7 5 1 5975.81 5632.63 65.89 o 8 5 1 1022.78 1022.27 17.03 o 9 5 1 50.70 60.52 8.54 o 10 5 1 18.37 15.19 8.49 o 11 5 1 49.94 74.09 10.50 o 12 5 1 548.61 580.13 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